Model Identifiers » Model Class Small MoleculesNormal AlkanesIso AlkanesAlkenesAlkynesAromaticsReal FuelsSurrogate FuelsAlcoholsEthersAldehydes/EstersNitrogen-subst HC'sFluorocarbonsChlorocarbonsCarbon-OtherSiliconMisc-Other    Model ID Authors HELP ModelNum: ModelNum is autogenerated sequentitally by database. It has little meaning. Model ID: Model ID is of the form "Year-System-Authors". It is just a short identifier for the model that is somewhat descriptive. It is autogenerated from Year, System, and (first) Author, but can be modified later. For example, if Model ID is autogenerated as "1999-Hexane-Tsang", one might want to change it to "1999-HexaneLowPress-TsangBabushok" to be more descriptive. Please don't change year, it will just generate confusion. Model Class: Add/Edit Help - Select general system (first column) and then the specific system (second column). If you dont like choices select other and then go back and change identifier during edit. If your system is not in list, we can add it. Search Help - No selection searches all models. Selecting one restricts search. Authors: One or more of authors in bibliographic record associated with this model. Owner: Identifies the owner/creator of this model record - Name / UserID / Email. Permission: Indicates whether the model is a "Public", "Semiprivate","Private", or "[group]" record. Permission="Public" indicates that all users can view information contained in this model. Permission="Semiprivate" indicates that only the user can view the reaction set contained in this model. Permission="Private" indicates that only the user can view descriptive information and the reaction set contained in this model. NOTE 1: For "Semiprivate", ONLY the reaction set is hidden from public view. All descriptive information such as Model Title, Abstract, Keywords, Conditions, etc. is still viewable by the public NOTE 2: The primary purpose of viewing permission=(semi)private is to restrict access to a model under development. Permission="[group]" indicates that only users within a group designated by the owner of this model record can view the model reaction set. For example, Permission="LLNL" would mean all users designated by the record owner as belong to the "LLNL" group could view the reaction set associated with this model. NOTE 3: Unfortunately, however, the feature "Group" is NOT implemented yet. The current work around is simply to create a account that is used by all members of a group.

	Model Descriptors » Description Model Keywords Model Type Detailed Lumped Reduced Parametric Model Development Work New System Major Extension Param Optimized Mech Refinement Update Values Mech Reduction Reaction Lumping Auto Generated Model Analysis Modeling Mechanistic Validation Simulation Model Data Target Experimental HELP Description: Descriptive information found in title, summary, or abstract. New System: Indicates a largely new model developed for a largely new system: NOT just a new variation on a prior model (refinement) NOT just adding a more classes of molecules and reactions (extended) Such models could, of course, contain submodels that are already developed. Such models are generally a comprehensive model for a new system. Major Extension: Indicates significant changes regarding chemical systems to an existing model. For example, adding a sub-mechanism for low temperature ignition chemistry adding a sub-mechanism for PAH formation Auto Generated: Indicates that all or a portion of the mechanism was developed using automatic mechanism generation tools Parametric: Indicates that a substantial number of the rate expressions are "global" or "parametric" in nature, rather than reflecting microscopic or elementary reaction steps. Param Optimized: Indicates that rate constants or thermo in model were refined or adjusted using formal parameter optimization procedures (not just manual "tweaking") in order to hit experimental targets (measurables). Update Values: Indicates that rate expressions or thermo were updated based on new measurements, evaluations, or estimates. Reaction Lumping: Indicates that this work has produced a model that lumps classes of molecules and reactions as compared to a more detailed mechanism. Mech Reduction: Indicates that this work has produced a reduced model from a more detailed mechanism. Mech Refinement: Indicates that an existing model is refined by adding species and reactions to account for additional pathways. Detailed: Indicates that this work has employed a detailed chemical kinetic model (existing or developed in present work). Lumped: Indicates that this work has employed a detailed chemical kinetic model (existing or developed in present work), but one with a significant amount of reduction through use of lumped species/reaction classes. Reduced: Indicates that this work has employed a reduced model (existing or developed in present work). Modeling: Indicates that this work has a chemical kinetic modeling component. Some mechanism development work does not contain a modeling component - for example, where the modeling component might be found in an accompanying paper. Mechanistic: Indicates that this work has a significant amount of reaction pathway analysis. Validation: Indicates that modeling work was done and comparisons made with experimental data directed at validating the model under the conditions of the work. The experimental data need not be contained in this work. Simulation: Indicates that this work consists largely of parametric simulations. No mechanism development or refinements or analysis. And no or little comparison with experimental data. This contrasts with other keywords which are more mechanistic in nature. Experimental: Indicates that there is an experimental component to this work. Target: Indicates that there are experimental measurements as part of this work providing data that could be used as targets for validating a model. For example, if they measured ignition delays, flame speeds, concentration profiles, etc. Model Title: A very brief, one sentence description of the model to be included in summary listings of models. Example: Ethanol oxid with PAH formation. Flame speeds, ignition delays, products profiles Summary: A somewhat longer descrpition than Model Title to be included in more detailed listings of models Example: The detailed chemical kinetic mechanism has been validated by comparisons to experimentally measured laminar flame speeds, and shock tube ignition delay times. The results of the model have also been compared to species concentrations measured in a stirred reactor and a flow reactor. Abstract: Full abstract from published or unpublished source, such as from a journal article or report. Keywords: List of controlled keywords, selected by model owner, indicating the type of information contained in this work. The idea is to provide an indexed description and classification of the type and extent of work done. Model Development (Developed, Extended, Lumping, Optimized, Reduction, Refinement, Update) Model Detail (Detailed, Lumped, Reduced) Model Analysis (Mechanistic, Modeling, Simulation, Validation) Model Data (Experimental, Target) Model Keywords: List of controlled keywords, selected by model owner, indicating the type of information contained in this work. The idea is to provide an indexed description and classification of the type and extent of work done. Descriptions for each term are available "OnMouseOver". Model Development (Developed, Extended, Lumping, Optimized, Reduction, Refinement, Update) Model Detail (Detailed, Lumped, Reduced) Model Analysis (Mechanistic, Modeling, Simulation, Validation) Model Data (Experimental, Target)

	Conditions » Temperatures Pressures Stoichiometries Geometries Laminar flow Perfect stirrd Static vessel Premix flame Coaxial flame Oppose flame Jet stirred Turbulent flow Shock tube Supercritical fluid Liquid spray Other Chemistries Combustion Pyrolysis Oxidation Sooting Other Quantities Flame speed Ignition delay Ignition limits Induct period Extinct limits Explos limits Conc-dist Conc-time Prod yields Flame structure Other HELP Temperatures: Temperature range applicable to model (e.g. 1200-2500 K). Could have multiple ranges if used in different conditions. Pressures: Pressure range applicable to model (e.g. 10-50 torr, or 1-2.5 atm, or >1 atm). Could have multiple ranges in conjuction with temperature ranges. Stoichiometries: Equivalence ratio (or range), or other measures of fuel/oxidizer (e.g. Phi=0.8-1.2). Laminar flow: Laminar flow reactor Perfect stirrd: Perfectely stirred reactor or Continuous stirred tank reactor Static vessel: Static vessel or low flow reactor Premix flame: Premixed flame Coaxial flame: Coaxial diffusion flame Oppose flame: Opposed flow flame or Counter flow diffusion flame or Stagnation point flow Jet stirred: Jet stirred reactor Turbulent flow: Turbulent flow reactor Shock tube: Shock tube Supercritical fluid: Supercritical fluid reactor Liquid spray: Liquid spray reactor Other geom: Specify other reactor geometry by entering it into the input box. Eventually the term will be added to the checkboxes. Combustion: Combustion chemistry (pyrolysis, oxidation, etc) Pyrolysis: mainly Pyrolytic chemistry (thermal decomposition). Oxidation: mainly Oxidation chemistry. Sooting: Chemistry associated with sooting. Other chem: Specify other types of chemistry present in system by entering it into the input box. Eventually the term will be added to the checkboxes. Flame speed: Measurements or calculations of flame speeds. Ignition delay: Measurements or calculations of ignition delays. Ignition limits: Measurements or calculations of ignition limits. Induct period: Measurements or calculations of induction periods. Extinct limits: Measurements or calculations of extinction limits (fn. press, conc, temp, etc). Explos limits: Measurements or calculations of explosion limits (fn. press, conc, temp, etc). Conc-dist: Measurements or calculations of concentration profiles as a function of distance. Conc-time: Measurements or calculations of concentration profiles as a function of time. Prod yields: Measurements or calculations of product yields. Flame structure: Measurements or calculations of flame structures (2D/3D). Other quant: Specify other types of quantities measured or calculated by entering it into the input box. Eventually the term will be added to the checkboxes. Geometries: List of controlled keywords, selected by model owner, indicating the type of "reactor" geometry(ies) used in the work. Select one or more. The idea is to provide an indexed description and classification of the type and extent of work done. Descriptions for each term are available "OnMouseOver". If a specific reactor geometry is not listed, add it using the "Other" input box. Chemistries: List of controlled keywords, selected by model owner, indicating the type of chemistry(ies) present in the system. Select one or more. The idea is to provide an indexed description and classification of the type and extent of work done. Descriptions for each term are available "OnMouseOver". If a specific type of chemistry is not listed, add it using the "Other" input box. Quantities: List of controlled keywords, selected by model owner, indicating the type of quantities measured or calculated in the work Select one or more. The idea is to provide an indexed description and classification of the type and extent of work done. Descriptions for each term are available "OnMouseOver". If a specific quantity is not listed, add it using the "Other" input box.

	Reaction Set » Fuels Oxidizers Additives HELP Fuels: List of fuels. Oxidizers: List of oxidizers. Additives: List of Additives Number of Species: Total number of species in reaction set. This is automatically determined by the database reaction set parser upon import of the flat text mechanism file. Number of Reactions: Total number of Reactions in reaction set. This is automatically determined by the database reaction set parser upon import of the flat text mechanism file. Num Species Added: This is the number of species added in this version of the model. That is, if you have taken a prior model with 50 species and added 10 more species, then note this change here. Num Reactions Added: This is the number of reactions added in this version of the model. That is, if you have taken a prior model with 50 species and 300 reactions and added 10 more species and 400 reactions, then note this change here. Reaction Set Description: Short description of how this reaction set was constructed. Model File: View Original Reaction Set - Pulls up flat text file that was imported. Export Reaction Set - Exports reaction set after parsing, identifying species, assign reaction classification, etc. New Reaction Set: Browse for file, then upload it, parse, and import into database. For more information, go to main HELP section (tab in upper right corner), then click on "HOW TO? Upload a Model" in the Models area.

	Related Models » Sub Models HELP Sub Models: List of sub models (Model ID's) contained in this model in semi-colon delimited format. For example, "1988-H2O2-Hanson; 1992-C1C2-Dryer;" If the sub model does not already exist in database either create it, or at least create a placeholder for it to revise on future edits. For example, a model for butane combustion may have several sub models: H2/O2 chemistry, C1/C2 chemistry, Butane chemistry, PAH formation chemistry, etc. The idea here is to identify any and all submodels, discriminating which chemistry is NEW to this particular model, and which chemistry is taken from prior work. Preceeding Models: List of preceeding models (Model ID's) for this model in semi-colon delimited format. For example, "1988-H2O2-Hanson; 1992-C1C2-Dryer;" If the preceeding model does not already exist in database either create it, or at least create a placeholder for it to revise on future edits. The idea here is to identify prior work that this model is built on. If this is a 2004 refinement of a model published in 1998 that was a refinement of the original model developed in 1988, then list both the 1998 ModelID and the 1988 Model ID. Other Related Models: List of other related models (Model ID's) for this model in semi-colon delimited format. For example, "1988-H2O2-Hanson; 1992-C1C2-Dryer;" If the sub model does not already exist in database either create it, or at least create a placeholder for it to revise on future edits. The idea here is to list other "competing" models for this system. Yes, your mechanism is the best, but it can only be the best if compared to something. Thus, list that something(s).